2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide

C32H28N14O3 — CID 155515092

IUPAC2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1
InChIInChI=1S/C32H28N14O3/c33-29(34)17-1-5-23-25(9-17)39-31(37-23)27-7-3-21(48-27)13-45-11-19(41-43-45)15-47-16-20-12-46(44-42-20)14-22-4-8-28(49-22)32-38-24-6-2-18(30(35)36)10-26(24)40-32/h1-12H,13-16H2,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40)
InChIKeyMWQORUSRDDIGMG-UHFFFAOYSA-N
MW656.67 g/mol
LogP3.52
Rot. Bonds12

About 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide

2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 155515092) has the molecular formula C32H28N14O3 and a molecular weight of 656.67 g/mol. Its IUPAC name is 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID155515092
Molecular FormulaC32H28N14O3
Molecular Weight656.67 g/mol
Exact Mass656.25
IUPAC Name2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1
InChIInChI=1S/C32H28N14O3/c33-29(34)17-1-5-23-25(9-17)39-31(37-23)27-7-3-21(48-27)13-45-11-19(41-43-45)15-47-16-20-12-46(44-42-20)14-22-4-8-28(49-22)32-38-24-6-2-18(30(35)36)10-26(24)40-32/h1-12H,13-16H2,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40)
InChIKeyMWQORUSRDDIGMG-UHFFFAOYSA-N
XLogP3.52
TPSA254.03 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide (CID 155515092) is 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1.
What is the InChIKey of 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is MWQORUSRDDIGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N14O3/c33-29(34)17-1-5-23-25(9-17)39-31(37-23)27-7-3-21(48-27)13-45-11-19(41-43-45)15-47-16-20-12-46(44-42-20)14-22-4-8-28(49-22)32-38-24-6-2-18(30(35)36)10-26(24)40-32/h1-12H,13-16H2,(H3,33,34)(H3,35,36)(H,37,39)(H,38,40).
What are the key properties of 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 656.67 g/mol, XLogP of 3.52, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 155515092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).